2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

C18H29N5O5 — CID 100609086

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O5/c1-10(2)22-18(26)21-8-13-16(25)17-12(28-13)6-11(27-17)7-15(24)20-9-14-19-4-5-23(14)3/h4-5,10-13,16-17,25H,6-9H2,1-3H3,(H,20,24)(H2,21,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyWDLVQMWTCRHNCM-ZJVPAZETSA-N
MW395.46 g/mol
LogP-0.58
Rot. Bonds7

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100609086) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID100609086
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H29N5O5/c1-10(2)22-18(26)21-8-13-16(25)17-12(28-13)6-11(27-17)7-15(24)20-9-14-19-4-5-23(14)3/h4-5,10-13,16-17,25H,6-9H2,1-3H3,(H,20,24)(H2,21,22,26)/t11-,12+,13+,16+,17-/m0/s1
InChIKeyWDLVQMWTCRHNCM-ZJVPAZETSA-N
XLogP-0.58
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100609086) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is CC(C)NC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is WDLVQMWTCRHNCM-ZJVPAZETSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-10(2)22-18(26)21-8-13-16(25)17-12(28-13)6-11(27-17)7-15(24)20-9-14-19-4-5-23(14)3/h4-5,10-13,16-17,25H,6-9H2,1-3H3,(H,20,24)(H2,21,22,26)/t11-,12+,13+,16+,17-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[(propan-2-ylcarbamoylamino)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 100609086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).